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RbUPb2S5

Alexandria ALEX

Alex-ID: agm005178343 · Space group: Immm (#71)

Basic Information

Formula
RbUPb2S5
Alex-ID
agm005178343
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.51
ų
Cell a
5.1431
Å
Cell b
7.4371
Å
Cell c
8.3719
Å
α angle
116.37
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUPb2S5
Rb
1.00 · 11.1%
U
1.00 · 11.1%
Pb
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-1.2820
eV/atom
Corrected total energy
-51.8480
eV
Raw total energy
-48.5307
eV

Electronic Structure

Indirect band gap
0.1717
eV
Direct band gap
0.1848
eV
DOS at Fermi level
3.4478
Total magnetisation
1.0016
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

RbU2S5 Rb2U(PbS3)2 PbS

Computed at

2023-01-19 13:52:52.779531

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178343).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005178343
data_agm005178343
_cell_length_a     5.14315
_cell_length_b     7.43706
_cell_length_c     8.37190
_cell_angle_alpha  116.37012
_cell_angle_beta   107.88860
_cell_angle_gamma  90.00000
_cell_volume       269.51439
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.21279 0.21279 0.42558 1.00000
  Pb2 Pb 0.78721 0.78721 0.57442 1.00000
  S1 S 0.63605 0.89965 0.27209 1.00000
  S2 S 0.36395 0.10035 0.72791 1.00000
  S3 S 0.36395 0.62756 0.72791 1.00000
  S4 S 0.63605 0.37244 0.27209 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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